1-[2-[(R)-(4-bromophenyl)-(4-fluorophenyl)methoxy]ethyl]pyrrolidin-1-ium

C19H22BrFNO+ — CID 6959565

IUPAC1-[2-[(R)-(4-bromophenyl)-(4-fluorophenyl)methoxy]ethyl]pyrrolidin-1-ium
SMILESFc1ccc([C@@H](OCC[NH+]2CCCC2)c2ccc(Br)cc2)cc1
InChIInChI=1S/C19H21BrFNO/c20-17-7-3-15(4-8-17)19(16-5-9-18(21)10-6-16)23-14-13-22-11-1-2-12-22/h3-10,19H,1-2,11-14H2/p+1/t19-/m0/s1
InChIKeyHCENOERZKIRXPE-IBGZPJMESA-O
MW379.29 g/mol
LogP3.37
Rot. Bonds6

About 1-[2-[(R)-(4-bromophenyl)-(4-fluorophenyl)methoxy]ethyl]pyrrolidin-1-ium

1-[2-[(R)-(4-bromophenyl)-(4-fluorophenyl)methoxy]ethyl]pyrrolidin-1-ium (PubChem CID 6959565) has the molecular formula C19H22BrFNO+ and a molecular weight of 379.29 g/mol. Its IUPAC name is 1-[2-[(R)-(4-bromophenyl)-(4-fluorophenyl)methoxy]ethyl]pyrrolidin-1-ium.

Molecular Properties

Compound Name1-[2-[(R)-(4-bromophenyl)-(4-fluorophenyl)methoxy]ethyl]pyrrolidin-1-ium
PubChem CID6959565
Molecular FormulaC19H22BrFNO+
Molecular Weight379.29 g/mol
Exact Mass378.09
IUPAC Name1-[2-[(R)-(4-bromophenyl)-(4-fluorophenyl)methoxy]ethyl]pyrrolidin-1-ium
SMILESFc1ccc([C@@H](OCC[NH+]2CCCC2)c2ccc(Br)cc2)cc1
InChIInChI=1S/C19H21BrFNO/c20-17-7-3-15(4-8-17)19(16-5-9-18(21)10-6-16)23-14-13-22-11-1-2-12-22/h3-10,19H,1-2,11-14H2/p+1/t19-/m0/s1
InChIKeyHCENOERZKIRXPE-IBGZPJMESA-O
XLogP3.37
TPSA13.67 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.29
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(R)-(4-bromophenyl)-(4-fluorophenyl)methoxy]ethyl]pyrrolidin-1-ium?
The IUPAC name of 1-[2-[(R)-(4-bromophenyl)-(4-fluorophenyl)methoxy]ethyl]pyrrolidin-1-ium (CID 6959565) is 1-[2-[(R)-(4-bromophenyl)-(4-fluorophenyl)methoxy]ethyl]pyrrolidin-1-ium.
What is the SMILES notation for 1-[2-[(R)-(4-bromophenyl)-(4-fluorophenyl)methoxy]ethyl]pyrrolidin-1-ium?
The canonical SMILES for 1-[2-[(R)-(4-bromophenyl)-(4-fluorophenyl)methoxy]ethyl]pyrrolidin-1-ium is Fc1ccc([C@@H](OCC[NH+]2CCCC2)c2ccc(Br)cc2)cc1.
What is the InChIKey of 1-[2-[(R)-(4-bromophenyl)-(4-fluorophenyl)methoxy]ethyl]pyrrolidin-1-ium?
The InChIKey is HCENOERZKIRXPE-IBGZPJMESA-O. The full InChI is InChI=1S/C19H21BrFNO/c20-17-7-3-15(4-8-17)19(16-5-9-18(21)10-6-16)23-14-13-22-11-1-2-12-22/h3-10,19H,1-2,11-14H2/p+1/t19-/m0/s1.
What are the key properties of 1-[2-[(R)-(4-bromophenyl)-(4-fluorophenyl)methoxy]ethyl]pyrrolidin-1-ium?
1-[2-[(R)-(4-bromophenyl)-(4-fluorophenyl)methoxy]ethyl]pyrrolidin-1-ium has a molecular weight of 379.29 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(R)-(4-bromophenyl)-(4-fluorophenyl)methoxy]ethyl]pyrrolidin-1-ium is sourced from PubChem (CID 6959565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).